3-bromo-4-(2-methylpropoxy)benzoic acid

• ChemBase ID: 21761
• Molecular Formular: C11H13BrO3
• Molecular Mass: 273.12312
• Monoisotopic Mass: 272.00480628
• SMILES: C(=O)(c1cc(c(OCC(C)C)cc1)Br)O
• Canonical SMILES: CC(COc1ccc(cc1Br)C(=O)O)C
• InChI: InChI=1S/C11H13BrO3/c1-7(2)6-15-10-4-3-8(11(13)14)5-9(10)12/h3-5,7H,6H2,1-2H3,(H,13,14)
• InChIKey: NTAPCKAPRLFNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(2-methylpropoxy)benzoic acid
• IUPAC Traditional name: 3-bromo-4-(2-methylpropoxy)benzoic acid
• Synonyms: 3-Bromo-4-isobutoxybenzoic acid

Database IDs

• CAS Number: 881583-05-7
• MDL Number: MFCD07187804
• PubChem SID: 160985068
• PubChem CID: 11839086

CALCULATED PROPERTIES

• Acid pKa: 4.228822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1947665
• LogD (pH = 7.4): 0.47257346
• Log P: 3.4862132
• Molar Refractivity: 61.1444 cm^3
• Polarizability: 23.578154 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%